N-[(5-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide

• ChemBase编号: 840432
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1n(ccn1)C(C)C
• Canonical SMILES: CC(n1ccnc1CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C16H26N6O2S/c1-13(2)21-8-5-17-16(21)12-20-6-4-7-22-15(11-20)9-14(19-22)10-18-25(3,23)24/h5,8-9,13,18H,4,6-7,10-12H2,1-3H3
• InChIKey: BQNWHGXHWJMTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({5-[(1-isopropylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.193332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9025016
• LogD (pH = 7.4): -0.7354545
• Log P: -0.6517071
• 摩尔折射率: 108.2325 cm^3
• 极化性: 37.938335 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -1.75
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5